RAD51 inhibitor B02

Base Information

• Chemical Name: RAD51 inhibitor B02
• CAS No.: 1290541-46-6
• Molecular Formula: C22H17N3O
• Molecular Weight: 339.396
• European Community (EC) Number: 802-984-4
• Nikkaji Number: J3.623.048G
• Wikidata: Q76310958
• ChEMBL ID: CHEMBL1567670
• Mol file: 1290541-46-6.mol

Synonyms:RAD51 inhibitor B02;1290541-46-6;B02;(E)-3-Benzyl-2-(2-(pyridin-3-yl)vinyl)quinazolin-4(3H)-one;MLS000709026;SMR000289793;3-(Phenylmethyl)-2-[(1E)-2-(3-pyridinyl)ethenyl]-4(3H)-quinazolinone;3-benzyl-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one;3-Benzyl-2-[(E)-2-(3-pyridinyl)ethenyl]-4(3H)-quinazolinone;bo-2;CHEMBL1567670;RAD51 Inhibitor B02;BO2;SCHEMBL14358385;BDBM48804;CHEBI:94303;cid_5738263;HMS2612I15;BCP19688;EX-A2491;MFCD03294274;s8434;STK856883;AKOS000590396;CCG-267913;CS-6351;B-02;BP166453;BS-14936;HY-101462;RAD51 Inhibitor B02, >=98% (HPLC);J3.623.048G;C72179;MLS-0285273.0001;SR-01000722866;B 02;RAD51-IN-02;SR-01000722866-2;3-benzyl-2-[(E)-2-(3-pyridyl)vinyl]quinazolin-4-one;3-(phenylmethyl)-2-[(E)-2-(3-pyridinyl)ethenyl]-4-quinazolinone;3-(phenylmethyl)-2-[(E)-2-pyridin-3-ylethenyl]quinazolin-4-one;3-benzyl-2-[(E)-2-(pyridin-3-yl)ethenyl]quinazolin-4(3H)-one

Chemical Property of RAD51 inhibitor B02

Chemical Property:

• PSA: 47.78000
• LogP: 4.01020
• Storage Temp.: 2-8°C
• Solubility.: DMSO: ≥5mg/mL
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 339.137162174
• Heavy Atom Count: 26
• Complexity: 550

Purity/Quality:

99%, ^*data from raw suppliers

3-(Phenylmethyl)-2-[(1E)-2-(3-pyridinyl)ethenyl]-4(3H)-quinazolinone ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CN2C(=NC3=CC=CC=C3C2=O)C=CC4=CN=CC=C4
• Isomeric SMILES: C1=CC=C(C=C1)CN2C(=NC3=CC=CC=C3C2=O)/C=C/C4=CN=CC=C4
• Uses: 3-(Phenylmethyl)-2-[(1E)-2-(3-pyridinyl)ethenyl]-4(3H)-quinazolinone is an inhibitor of human RAD51. RAD51 is involved in DNA repair and small molecules that inhibits RAD51 may be used to improve the efficacy of chemotherapy. RAD51 Inhibitor B02 has been used:to test its effect on the polar body extrusion (PBE) rate in porcine oocytes for RAD51 inhibition in porcine embryos as RAD51 inhibitor and to test its effect on targeted nucleotide substitution (TNS) in induced pluripotent stem cells (iPSCs)

Technology Process of RAD51 inhibitor B02

There total 5 articles about RAD51 inhibitor B02 which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

C22H19N3O2 → 3-(phenylmethyl)-2-[(1E)-2-(3-pyridinyl)ethenyl]-4(3H)-quinazolinone (1290541-46-6)

Guidance literature:

With iodine; 1,1,1,3,3,3-hexamethyl-disilazane; In dichloromethane; at 20 ℃; for 18h;

DOI:10.1016/j.bmcl.2017.05.039

Reference yield:

trans-3-(3-pyridyl)acrylic acid (19337-97-4,1126-74-5) → 3-(phenylmethyl)-2-[(1E)-2-(3-pyridinyl)ethenyl]-4(3H)-quinazolinone (1290541-46-6)

Guidance literature:

Multi-step reaction with 5 steps

1.1: thionyl chloride / dichloromethane / 1 h / Reflux

2.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 18 h / 20 °C

3.1: sodium hydroxide; water / tetrahydrofuran

4.1: (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / N,N-dimethyl-formamide / 0.02 h / Sonication

4.2: 20 °C

5.1: iodine; 1,1,1,3,3,3-hexamethyl-disilazane / dichloromethane / 18 h / 20 °C

With thionyl chloride; water; iodine; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; 1,1,1,3,3,3-hexamethyl-disilazane; sodium hydroxide; In tetrahydrofuran; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1016/j.bmcl.2017.05.039

Reference yield:

(E)-3-(3-pyridyl)acrylic acid chloride (1126-72-3) → 3-(phenylmethyl)-2-[(1E)-2-(3-pyridinyl)ethenyl]-4(3H)-quinazolinone (1290541-46-6)

Guidance literature:

Multi-step reaction with 4 steps

1.1: N-ethyl-N,N-diisopropylamine / dichloromethane / 18 h / 20 °C

2.1: sodium hydroxide; water / tetrahydrofuran

3.1: (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate / N,N-dimethyl-formamide / 0.02 h / Sonication

3.2: 20 °C

4.1: iodine; 1,1,1,3,3,3-hexamethyl-disilazane / dichloromethane / 18 h / 20 °C

With water; iodine; (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; 1,1,1,3,3,3-hexamethyl-disilazane; sodium hydroxide; In tetrahydrofuran; dichloromethane; N,N-dimethyl-formamide;

DOI:10.1016/j.bmcl.2017.05.039

upstream raw materials:

trans-3-(3-pyridyl)acrylic acid

(E)-3-(3-pyridyl)acrylic acid chloride

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